HMDB0095505 RDKit 3D TG(12:0/a-15:0/i-24:0)[rac] 164163 0 0 0 0 0 0 0 0999 V2000 -1.2519 -7.5737 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 -8.6281 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 -9.1566 1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -8.1184 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 -7.4448 1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 -6.4449 2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -5.3517 3.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -4.3639 3.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 -3.2606 4.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 -2.3038 5.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -1.1416 5.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -0.4027 4.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 -0.6667 3.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 0.5602 4.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 1.1916 3.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 2.1031 2.7974 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8746 3.5037 3.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 3.9152 3.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 5.1732 4.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 5.8657 4.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 5.8066 4.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 5.0896 6.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 3.7790 5.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 3.8958 4.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 2.6494 4.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 1.5303 3.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 1.6588 2.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 2.6814 1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 2.5848 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 3.6677 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 3.6051 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 4.6257 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 4.4337 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 5.4274 -2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 5.2785 -3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 3.8885 -3.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 3.6622 -5.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 2.2112 -5.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 1.7809 -6.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.3270 -6.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 -0.2546 -8.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 0.4711 -9.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 -1.7227 -8.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 1.6553 2.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 1.3021 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 1.3461 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 0.8886 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 0.1218 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -1.2301 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 -2.0892 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 -3.4376 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -3.6099 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 -3.2500 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -1.8383 -2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -1.8074 -2.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 -0.4034 -3.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 -0.3491 -3.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 1.0837 -4.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 -0.9357 -3.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 -0.2030 -1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 -8.0155 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 -6.9362 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 -6.9177 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -8.1821 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 -9.4596 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -9.5810 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -10.0287 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -7.4664 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -8.6920 3.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -6.9846 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -8.2315 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 -6.9490 3.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -6.0100 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -4.8232 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -5.7567 3.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -3.9240 3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 -4.8804 4.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -2.8358 3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -3.7776 5.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -2.8835 5.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -1.9542 4.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 -0.4591 6.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -1.4798 6.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 1.8510 4.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 0.4962 2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 2.2065 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 3.6389 4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 4.1788 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 6.8330 5.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 6.0419 4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 5.7579 6.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 4.8989 6.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 3.3836 6.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 3.0190 5.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 4.5374 4.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 4.5271 5.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 2.2020 5.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0334 2.8993 4.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 0.6253 4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 1.0977 4.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 0.6576 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1928 1.7304 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 3.7291 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 2.5119 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1657 2.7386 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 1.6114 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 3.5371 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 4.6554 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 3.7699 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 2.6057 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 5.6441 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 4.4636 -3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 3.4046 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 4.6856 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 6.4481 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 5.3226 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 5.5012 -4.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 5.9673 -3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 3.1684 -3.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 3.6857 -3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 3.8354 -5.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 4.3299 -5.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 1.6110 -5.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 1.9771 -4.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 1.9336 -7.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 2.3745 -7.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 0.2917 -6.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 -0.2437 -6.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 -0.2483 -8.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 -0.2792 -9.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 1.2879 -8.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 0.7909 -10.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 -2.3579 -8.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -2.1034 -7.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 -1.8014 -7.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2978 1.8068 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.3322 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8162 -0.1420 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 0.6480 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -1.7160 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -1.1085 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -2.2477 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -1.6442 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -4.1461 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -3.8749 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 -3.0580 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 -4.7213 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 -3.9331 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -3.5593 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -1.2017 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -1.4607 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -2.5060 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 -2.2140 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 0.2606 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -0.0100 -3.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 -0.9764 -4.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 1.5265 -4.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 1.6953 -3.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 1.2038 -4.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 -2.0118 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2466 -0.8069 -3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 0.8095 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 -0.7300 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -0.0996 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 16 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 15 84 1 0 15 85 1 0 16 86 1 6 17 87 1 0 17 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 42130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 43135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 58157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END